trans-ethyl (1R,2R)-2-(benzenesulfonyl)-1-fluorocyclopropane-1-carboxylate

C12H13FO4S — CID 102590881

IUPACtrans-ethyl (1R,2R)-2-(benzenesulfonyl)-1-fluorocyclopropane-1-carboxylate
SMILESCCOC(=O)[C@]1(F)C[C@H]1S(=O)(=O)c1ccccc1
InChIInChI=1S/C12H13FO4S/c1-2-17-11(14)12(13)8-10(12)18(15,16)9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3/t10-,12+/m1/s1
InChIKeyXXZOVGRZFOTHNA-PWSUYJOCSA-N
MW272.30 g/mol
LogP1.50
Rot. Bonds4

About trans-ethyl (1R,2R)-2-(benzenesulfonyl)-1-fluorocyclopropane-1-carboxylate

trans-ethyl (1R,2R)-2-(benzenesulfonyl)-1-fluorocyclopropane-1-carboxylate (PubChem CID 102590881) has the molecular formula C12H13FO4S and a molecular weight of 272.30 g/mol. Its IUPAC name is trans-ethyl (1R,2R)-2-(benzenesulfonyl)-1-fluorocyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-ethyl (1R,2R)-2-(benzenesulfonyl)-1-fluorocyclopropane-1-carboxylate
PubChem CID102590881
Molecular FormulaC12H13FO4S
Molecular Weight272.30 g/mol
Exact Mass272.05
IUPAC Nametrans-ethyl (1R,2R)-2-(benzenesulfonyl)-1-fluorocyclopropane-1-carboxylate
SMILESCCOC(=O)[C@]1(F)C[C@H]1S(=O)(=O)c1ccccc1
InChIInChI=1S/C12H13FO4S/c1-2-17-11(14)12(13)8-10(12)18(15,16)9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3/t10-,12+/m1/s1
InChIKeyXXZOVGRZFOTHNA-PWSUYJOCSA-N
XLogP1.50
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl (phenylsulphonyl)acetate
CID 82078
Methyl phenylsulfonyl acetate
CID 555619
Methyl 3-(phenylsulfonyl)propionate
CID 4193353
Sulfone, 2-acetoxypropyl phenyl
CID 538760
Ethyl Fluoro(phenylthio)acetate
CID 11148583
2-(Benzenesulfonyl)ethyl acetate
CID 44377376
4-Benzenesulfonyl-butyric acid
CID 6499590
Ethyl 2-((phenylsulfonyl)methyl)acrylate
CID 361163
Propanoic acid, 2-oxo-3-(phenylsulfonyl)-, ethyl ester
CID 3042010
Methyl 2-(4-fluorobenzenesulfonyl)acetate
CID 28940039
2-(4-Fluorobenzenesulfonyl)propanoic acid
CID 43120489
3-(4-Fluorobenzenesulfonyl)-2-methylpropanoic acid
CID 43538267

Frequently Asked Questions

What is the IUPAC name of trans-ethyl (1R,2R)-2-(benzenesulfonyl)-1-fluorocyclopropane-1-carboxylate?
The IUPAC name of trans-ethyl (1R,2R)-2-(benzenesulfonyl)-1-fluorocyclopropane-1-carboxylate (CID 102590881) is trans-ethyl (1R,2R)-2-(benzenesulfonyl)-1-fluorocyclopropane-1-carboxylate.
What is the SMILES notation for trans-ethyl (1R,2R)-2-(benzenesulfonyl)-1-fluorocyclopropane-1-carboxylate?
The canonical SMILES for trans-ethyl (1R,2R)-2-(benzenesulfonyl)-1-fluorocyclopropane-1-carboxylate is CCOC(=O)[C@]1(F)C[C@H]1S(=O)(=O)c1ccccc1.
What is the InChIKey of trans-ethyl (1R,2R)-2-(benzenesulfonyl)-1-fluorocyclopropane-1-carboxylate?
The InChIKey is XXZOVGRZFOTHNA-PWSUYJOCSA-N. The full InChI is InChI=1S/C12H13FO4S/c1-2-17-11(14)12(13)8-10(12)18(15,16)9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3/t10-,12+/m1/s1.
What are the key properties of trans-ethyl (1R,2R)-2-(benzenesulfonyl)-1-fluorocyclopropane-1-carboxylate?
trans-ethyl (1R,2R)-2-(benzenesulfonyl)-1-fluorocyclopropane-1-carboxylate has a molecular weight of 272.30 g/mol, XLogP of 1.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-ethyl (1R,2R)-2-(benzenesulfonyl)-1-fluorocyclopropane-1-carboxylate is sourced from PubChem (CID 102590881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).